1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

C17H18BrN3O2S — CID 4504968

IUPAC1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1cc(OC)c(C=NNC(=S)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-11-4-6-13(7-5-11)20-17(24)21-19-10-12-8-14(18)16(23-3)9-15(12)22-2/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyFASKCNWOTKDWGU-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.10
Rot. Bonds5

About 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 4504968) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID4504968
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1cc(OC)c(C=NNC(=S)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-11-4-6-13(7-5-11)20-17(24)21-19-10-12-8-14(18)16(23-3)9-15(12)22-2/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyFASKCNWOTKDWGU-UHFFFAOYSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 4504968) is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is COc1cc(OC)c(C=NNC(=S)Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is FASKCNWOTKDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11-4-6-13(7-5-11)20-17(24)21-19-10-12-8-14(18)16(23-3)9-15(12)22-2/h4-10H,1-3H3,(H2,20,21,24).
What are the key properties of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 408.32 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4504968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).